copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate

C30H42Cl2CuN10O8 — CID 139261243

IUPACcopper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
SMILES[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1
InChIInChI=1S/C30H42N10.2ClHO4.Cu/c1-3-9-27(10-4-1)21-39-25-29(33-35-39)23-37-17-7-13-32-16-20-38(18-8-14-31-15-19-37)24-30-26-40(36-34-30)22-28-11-5-2-6-12-28;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyGAJXZNDMQLMWOZ-UHFFFAOYSA-L
MW805.18 g/mol
LogP-7.27
Rot. Bonds8

About copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate

copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate (PubChem CID 139261243) has the molecular formula C30H42Cl2CuN10O8 and a molecular weight of 805.18 g/mol. Its IUPAC name is copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate.

Molecular Properties

Compound Namecopper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
PubChem CID139261243
Molecular FormulaC30H42Cl2CuN10O8
Molecular Weight805.18 g/mol
Exact Mass803.19
IUPAC Namecopper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
SMILES[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1
InChIInChI=1S/C30H42N10.2ClHO4.Cu/c1-3-9-27(10-4-1)21-39-25-29(33-35-39)23-37-17-7-13-32-16-20-38(18-8-14-31-15-19-37)24-30-26-40(36-34-30)22-28-11-5-2-6-12-28;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyGAJXZNDMQLMWOZ-UHFFFAOYSA-L
XLogP-7.27
TPSA276.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.18
LogP ≤ 5-7.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
CID 11203363
1-[[1-[2-(Naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane
CID 57395147
CID 45483270
CID 45483270
CID 45483274
CID 45483274
2-[(1-Benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56675656
3-(1-Benzyltriazol-4-yl)propan-1-amine;hydrochloride
CID 137646404
2-(1-Benzyltriazol-4-yl)ethanamine;hydrochloride
CID 137651976
2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
CID 162658348
N-[(1-benzyltriazol-4-yl)methyl]cycloheptanamine
CID 177371616
1-Benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole
CID 67312697
1,8-Bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane
CID 101505632

Frequently Asked Questions

What is the IUPAC name of copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
The IUPAC name of copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate (CID 139261243) is copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate.
What is the SMILES notation for copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
The canonical SMILES for copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate is [Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1.
What is the InChIKey of copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
The InChIKey is GAJXZNDMQLMWOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H42N10.2ClHO4.Cu/c1-3-9-27(10-4-1)21-39-25-29(33-35-39)23-37-17-7-13-32-16-20-38(18-8-14-31-15-19-37)24-30-26-40(36-34-30)22-28-11-5-2-6-12-28;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate has a molecular weight of 805.18 g/mol, XLogP of -7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate is sourced from PubChem (CID 139261243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).